[3-[N-(benzenesulfonyl)-3-methylanilino]-2-hydroxypropyl]-bis(2-methylpropyl)azanium

C24H37N2O3S+ — CID 4030451

IUPAC[3-[N-(benzenesulfonyl)-3-methylanilino]-2-hydroxypropyl]-bis(2-methylpropyl)azanium
SMILESCc1cccc(N(CC(O)C[NH+](CC(C)C)CC(C)C)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C24H36N2O3S/c1-19(2)15-25(16-20(3)4)17-23(27)18-26(22-11-9-10-21(5)14-22)30(28,29)24-12-7-6-8-13-24/h6-14,19-20,23,27H,15-18H2,1-5H3/p+1
InChIKeyNYRLHVVVDSSCIY-UHFFFAOYSA-O
MW433.64 g/mol
LogP2.75
Rot. Bonds11

About [3-[N-(benzenesulfonyl)-3-methylanilino]-2-hydroxypropyl]-bis(2-methylpropyl)azanium

[3-[N-(benzenesulfonyl)-3-methylanilino]-2-hydroxypropyl]-bis(2-methylpropyl)azanium (PubChem CID 4030451) has the molecular formula C24H37N2O3S+ and a molecular weight of 433.64 g/mol. Its IUPAC name is [3-[N-(benzenesulfonyl)-3-methylanilino]-2-hydroxypropyl]-bis(2-methylpropyl)azanium.

Molecular Properties

Compound Name[3-[N-(benzenesulfonyl)-3-methylanilino]-2-hydroxypropyl]-bis(2-methylpropyl)azanium
PubChem CID4030451
Molecular FormulaC24H37N2O3S+
Molecular Weight433.64 g/mol
Exact Mass433.25
IUPAC Name[3-[N-(benzenesulfonyl)-3-methylanilino]-2-hydroxypropyl]-bis(2-methylpropyl)azanium
SMILESCc1cccc(N(CC(O)C[NH+](CC(C)C)CC(C)C)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C24H36N2O3S/c1-19(2)15-25(16-20(3)4)17-23(27)18-26(22-11-9-10-21(5)14-22)30(28,29)24-12-7-6-8-13-24/h6-14,19-20,23,27H,15-18H2,1-5H3/p+1
InChIKeyNYRLHVVVDSSCIY-UHFFFAOYSA-O
XLogP2.75
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.64
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[N-(benzenesulfonyl)-2-methoxyanilino]-2-hydroxypropyl]-bis(2-methylpropyl)azanium chloride
CID 44657317
N-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]-4-methyl-N-(3-methylphenyl)benzenesulfonamide;hydrochloride
CID 44667844
[3-[N-(benzenesulfonyl)-3-nitroanilino]-2-hydroxypropyl]-dimethylazanium chloride
CID 44654735
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[1-(4-methylphenyl)ethyl]acetamide
CID 43901799
N-[3-(dimethylamino)-2-hydroxypropyl]-N-(4-methylphenyl)benzenesulfonamide chloride
CID 53313632
N-[3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methylphenyl)benzenesulfonamide
CID 2884140
2-[N-(benzenesulfonyl)-3-methylanilino]-N-tert-butylacetamide
CID 51345177
N-[(2,4-dichlorophenyl)methyl]-N-(3-methylphenyl)benzenesulfonamide
CID 3688793
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[1-(2,5-dimethylphenyl)ethyl]acetamide
CID 43891906
N-[3-(dimethylamino)-2-hydroxypropyl]-N-(3-nitrophenyl)benzenesulfonamide
CID 3133112
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-benzylamino]-N-methylpropanamide
CID 100561815
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 30175041

Frequently Asked Questions

What is the IUPAC name of [3-[N-(benzenesulfonyl)-3-methylanilino]-2-hydroxypropyl]-bis(2-methylpropyl)azanium?
The IUPAC name of [3-[N-(benzenesulfonyl)-3-methylanilino]-2-hydroxypropyl]-bis(2-methylpropyl)azanium (CID 4030451) is [3-[N-(benzenesulfonyl)-3-methylanilino]-2-hydroxypropyl]-bis(2-methylpropyl)azanium.
What is the SMILES notation for [3-[N-(benzenesulfonyl)-3-methylanilino]-2-hydroxypropyl]-bis(2-methylpropyl)azanium?
The canonical SMILES for [3-[N-(benzenesulfonyl)-3-methylanilino]-2-hydroxypropyl]-bis(2-methylpropyl)azanium is Cc1cccc(N(CC(O)C[NH+](CC(C)C)CC(C)C)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of [3-[N-(benzenesulfonyl)-3-methylanilino]-2-hydroxypropyl]-bis(2-methylpropyl)azanium?
The InChIKey is NYRLHVVVDSSCIY-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H36N2O3S/c1-19(2)15-25(16-20(3)4)17-23(27)18-26(22-11-9-10-21(5)14-22)30(28,29)24-12-7-6-8-13-24/h6-14,19-20,23,27H,15-18H2,1-5H3/p+1.
What are the key properties of [3-[N-(benzenesulfonyl)-3-methylanilino]-2-hydroxypropyl]-bis(2-methylpropyl)azanium?
[3-[N-(benzenesulfonyl)-3-methylanilino]-2-hydroxypropyl]-bis(2-methylpropyl)azanium has a molecular weight of 433.64 g/mol, XLogP of 2.75, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[N-(benzenesulfonyl)-3-methylanilino]-2-hydroxypropyl]-bis(2-methylpropyl)azanium is sourced from PubChem (CID 4030451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).